(1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one

C24H41NO4Si2 — CID 135001531

IUPAC(1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(O)C=C[C@@]1(C)c1ccn(COCC[Si](C)(C)C)c1C2=O
InChIInChI=1S/C24H41NO4Si2/c1-22(2,3)31(8,9)29-19-16-24(27)12-11-23(19,4)18-10-13-25(20(18)21(24)26)17-28-14-15-30(5,6)7/h10-13,19,27H,14-17H2,1-9H3/t19-,23+,24-/m1/s1
InChIKeyXCZCPSYDIRSDSI-VEXUSMLFSA-N
MW463.77 g/mol
LogP5.34
Rot. Bonds7

About (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one

(1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one (PubChem CID 135001531) has the molecular formula C24H41NO4Si2 and a molecular weight of 463.77 g/mol. Its IUPAC name is (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name(1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one
PubChem CID135001531
Molecular FormulaC24H41NO4Si2
Molecular Weight463.77 g/mol
Exact Mass463.26
IUPAC Name(1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(O)C=C[C@@]1(C)c1ccn(COCC[Si](C)(C)C)c1C2=O
InChIInChI=1S/C24H41NO4Si2/c1-22(2,3)31(8,9)29-19-16-24(27)12-11-23(19,4)18-10-13-25(20(18)21(24)26)17-28-14-15-30(5,6)7/h10-13,19,27H,14-17H2,1-9H3/t19-,23+,24-/m1/s1
InChIKeyXCZCPSYDIRSDSI-VEXUSMLFSA-N
XLogP5.34
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.77
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-trimethylsilylethoxymethyl)pyrimidin-4-one
CID 175839640
8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-6-(2-trimethylsilylethoxymethyl)spiro[1H-1,6-naphthyridine-5,3'-oxetane]-2,7-dione
CID 140806205
N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 142711063
trimethyl-[2-[[2-(trifluoromethyl)pyrrol-1-yl]methoxy]ethyl]silane
CID 175156101
(3,3-difluorocyclobutyl)-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone
CID 164860021
4-[[(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 58078496
2-[(2-bromo-3-fluoropyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175192974
2-bromo-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)-1H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 151876185
4-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
CID 175993151
N-[8-oxo-7-(2-trimethylsilylethoxymethyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 178122976
ethyl 2-bromo-2-[8-oxo-1,7-bis(2-trimethylsilylethoxymethyl)-6H-pyrrolo[2,3-c]azepin-4-yl]acetate
CID 19960787
(1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one
CID 10504344

Frequently Asked Questions

What is the IUPAC name of (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one?
The IUPAC name of (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one (CID 135001531) is (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one.
What is the SMILES notation for (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one?
The canonical SMILES for (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(O)C=C[C@@]1(C)c1ccn(COCC[Si](C)(C)C)c1C2=O.
What is the InChIKey of (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one?
The InChIKey is XCZCPSYDIRSDSI-VEXUSMLFSA-N. The full InChI is InChI=1S/C24H41NO4Si2/c1-22(2,3)31(8,9)29-19-16-24(27)12-11-23(19,4)18-10-13-25(20(18)21(24)26)17-28-14-15-30(5,6)7/h10-13,19,27H,14-17H2,1-9H3/t19-,23+,24-/m1/s1.
What are the key properties of (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one?
(1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one has a molecular weight of 463.77 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1-methyl-5-(2-trimethylsilylethoxymethyl)-5-azatricyclo[6.2.2.02,6]dodeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 135001531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).